1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 420786
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1noc(n1)C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-15-22-19(23-28-15)11-16-7-9-24(10-8-16)21(27)14-25-13-18(12-20(25)26)17-5-3-2-4-6-17/h2-6,16,18H,7-14H2,1H3
• InChIKey: PENAQNMBUDRCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.478193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3649489
• LogD (pH = 7.4): 1.3649492
• Log P: 1.3649492
• 摩尔折射率: 105.4739 cm^3
• 极化性: 39.804024 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5